methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C11H10BrN3O2 — CID 56668422

IUPACmethyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrN3O2/c1-7-13-10(11(16)17-2)14-15(7)9-5-3-4-8(12)6-9/h3-6H,1-2H3
InChIKeyAVJMCMYPXRXYJK-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.12
Rot. Bonds2

About methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 56668422) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID56668422
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Namemethyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrN3O2/c1-7-13-10(11(16)17-2)14-15(7)9-5-3-4-8(12)6-9/h3-6H,1-2H3
InChIKeyAVJMCMYPXRXYJK-UHFFFAOYSA-N
XLogP2.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 56668422) is methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C)n(-c2cccc(Br)c2)n1.
What is the InChIKey of methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is AVJMCMYPXRXYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-7-13-10(11(16)17-2)14-15(7)9-5-3-4-8(12)6-9/h3-6H,1-2H3.
What are the key properties of methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56668422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).